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PUBCHEM-ZINC02044000

 MMsINC code: MMs02864229
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)C(N(C)C)CCC(O)=O
InChI:   InChI=1/C7H13NO4/c1-8(2)5(7(11)12)3-4-6(9)10/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.4362  SlogP: -0.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257511  Sterimol/B1: 2.48456  Sterimol/B2: 2.49525  Sterimol/B3: 4.3754
  Sterimol/B4: 5.98494  Sterimol/L: 10.6773 
 
 Surface and Volume Properties
  Accessible surface: 356.153  Positive charged surface: 255.767  Negative charged surface: 100.386  Volume: 162.75
  Hydrophobic surface: 164.956  Hydrophilic surface: 191.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02864230
PUBCHEM-ZINC02044000